3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide

C25H27N3O6S2 — CID 58223602

IUPAC3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O6S2/c1-17-14-20(10-11-21(17)28(31)32)36(33,34)26-19-8-6-18(7-9-19)15-22-23(29)27(24(30)35-22)16-25(2)12-4-3-5-13-25/h6-11,14-15,26H,3-5,12-13,16H2,1-2H3/b22-15-
InChIKeyKGKAJXOAEOIUMG-JCMHNJIXSA-N
MW529.64 g/mol
LogP5.71
Rot. Bonds7

About 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide

3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (PubChem CID 58223602) has the molecular formula C25H27N3O6S2 and a molecular weight of 529.64 g/mol. Its IUPAC name is 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
PubChem CID58223602
Molecular FormulaC25H27N3O6S2
Molecular Weight529.64 g/mol
Exact Mass529.13
IUPAC Name3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C25H27N3O6S2/c1-17-14-20(10-11-21(17)28(31)32)36(33,34)26-19-8-6-18(7-9-19)15-22-23(29)27(24(30)35-22)16-25(2)12-4-3-5-13-25/h6-11,14-15,26H,3-5,12-13,16H2,1-2H3/b22-15-
InChIKeyKGKAJXOAEOIUMG-JCMHNJIXSA-N
XLogP5.71
TPSA126.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide (CID 58223602) is 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)Nc2ccc(/C=C3\SC(=O)N(CC4(C)CCCCC4)C3=O)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
The InChIKey is KGKAJXOAEOIUMG-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H27N3O6S2/c1-17-14-20(10-11-21(17)28(31)32)36(33,34)26-19-8-6-18(7-9-19)15-22-23(29)27(24(30)35-22)16-25(2)12-4-3-5-13-25/h6-11,14-15,26H,3-5,12-13,16H2,1-2H3/b22-15-.
What are the key properties of 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide?
3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide has a molecular weight of 529.64 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[4-[(Z)-[3-[(1-methylcyclohexyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 58223602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).